When you have a converged mBJ+EECE+SO calculation and you continue with
this density a mBJ+SO only calculation, do you loose the gap ? Sometimes
also with mBJ several solutions are possible and one has to start with
the correct one (FeO, CoO) to get an insulator.
Am 30.09.2016 um 10:57 schrieb Kyohn Ahn:
Dear prof. Peter Blaha
Unfortunately, my case is a 5d system ...
I should consider my results carefully
and try other methods.
Thank you very much for your advice.
It is really helpful for me :)
- Kyohoon
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
